5G4H
1.50 A resolution catechol (1,2-dihydroxybenzene) inhibited Sporosarcina pasteurii urease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-17 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 131.276, 131.276, 189.017 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 113.690 - 1.500 |
| R-factor | 0.12285 |
| Rwork | 0.121 |
| R-free | 0.15423 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ac7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.369 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | CCP4 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 94.510 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.070 | 1.310 |
| Number of reflections | 152722 | |
| <I/σ(I)> | 23.1 | 1.6 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 11.8 | 9.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.3 | 1.8 M AMMONIUM SULFATE, 50 MM SODIUM CITRATE BUFFER, PH 6.3 |
